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ENAMINE-ZINC03179572

 MMsINC code: MMs01297130
Type: Ionized
Formula: C16H29N2O2S+
SMILES:   S(=O)(=O)(NC(C[NH+](CCC)CCC)(C)C)c1ccccc1
InChI:   InChI=1/C16H28N2O2S/c1-5-12-18(13-6-2)14-16(3,4)17-21(19,20)15-10-8-7-9-11-15/h7-11,17H,5-6,12-14H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=27.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.486 g/mol  logS: -2.80874  SlogP: 1.4484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.487929  Sterimol/B1: 2.13471  Sterimol/B2: 2.24085  Sterimol/B3: 6.72531
  Sterimol/B4: 8.78833  Sterimol/L: 12.8775 
 
 Surface and Volume Properties
  Accessible surface: 539.073  Positive charged surface: 361.849  Negative charged surface: 177.225  Volume: 328.5
  Hydrophobic surface: 404.105  Hydrophilic surface: 134.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01297129
ENAMINE-ZINC03179572